Structure and dynamics of iron pentacarbonyl
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The dynamics of CO ligand scrambling in Fe(CO)5 has been investigated by linear infrared spectroscopy in supercritical xen-on solution. The activation barrier for the Berry pseudorotation in Fe(CO)5 was determined experimentally as Ea = 2.5(±0.4) kcal mol−1 by quantitative analysis of the temperature-dependent spectral line-shape. This compares well with the range of Ea / (kcal mol−1) = 2.0 to 2.3 calculated by various DFT methods, and a value of 1.6(±0.3) previously obtained from 2D-IR measurements by Harris et al. (Science, 2008, 319, 1820). The involvement of Fe(CO)5···Xe interactions in the ligand scrambling process was tested computationally at the BP86-D3/AE2 level and found to be negligible.
Portius , P , Buehl , M , George , M , Grevels , F-W & Turner , J 2019 , ' Structure and dynamics of iron pentacarbonyl ' , Organometallics , vol. 38 , no. 21 , pp. 4288-4297 . https://doi.org/10.1021/acs.organomet.9b00559
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